5R3I

PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 42, DMSO-Free

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.827
Spacegroup name	P 1 21 1
Unit cell lengths	45.345, 72.886, 52.766
Unit cell angles	90.00, 109.40, 90.00

Refinement procedure

Resolution	42.769 - 1.039
R-factor	0.1295
Rwork	0.129
R-free	0.14310
Structure solution method	FOURIER SYNTHESIS
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0238)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.769	50.000	1.100
High resolution limit [Å]	1.040	3.100	1.040
Rmerge		0.052	1.807
Rmeas		0.056	1.960
Number of reflections	155126	5926	24544
<I/σ(I)>	9.76	35.98	0.74
Completeness [%]	99.5	0.995	0.974
Redundancy		6.94	6.37
CC(1/2)		0.997	0.401

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	290	0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG4000